Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".Pages: 1
#1 2019-11-09 15:58:25
- David
- Member
- Registered: 2017-05-16
- Posts: 85
minimum energy path (MEP) in Molcas
Is there any any for calculating minimum energy path (MEP) connecting two conformers in Molcas? like nudged elastic band calculations, thanks in advance.
Offline
#2 2019-11-09 16:31:08
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: minimum energy path (MEP) in Molcas
Not directly, you need to find the saddle point(s) first. The RP-Coord option in GATEWAY can help you with this (see https://molcas.gitlab.io/OpenMolcas/sph … imization).
Offline
Pages: 1
Last refresh: Today 21:42:22